The Nuclear Magnetic Resonance Center is located in the Temple building. The facility has two NMR spectrometers, Bruker NanoBay AVANCE III 400 MHz NMR spectrometer and AVANCE III 600 MHz. The NMR Facility serves a large community of users within the Department of Chemistry, other on-campus departments and industrial companies. The spectrometers operate on a 24/7 basis, with fully open access. After preliminary operational training, users are granted permission to perform experiments on their own. The investigator should be familiar with the advantages of each instrument in order to make intelligent choices about the most appropriate instrument to use.

Users that have submitted a User Authorization & Request for NMR Training Form and hve been trained by the director of the facility may reserve time, accesible on the Schedule page. You will need an active account so that you can log on to a spectrometer. An account is set up for each research group in the spectrometers. Please read the NMR Policies for more information.

For those who wish to use the facility, but do not have an account or have not been instructed in the use of the equipment; an account and free training sessions may be arranged by contacting the facility director, Dr. Yun Qu, at 804-655-0998 or yqu@vcu.edu

Bruker NanoBay AVANCE III 400 MHz NMR spectrometer

• ASCEND Advanced magnet
• 2 5mm Multinuclear broadband probes, BBFO and iProbe
• 16 samples Autosampler
• Temperature range: r.t. – 80 oC
• Two RF channels
• 2-D capabilities

Bruker AVANCE III 600 MHz NMR spectrometer

• Ultra shielded magnet
• 5mm inverse quadruple resonance (QXI) probe
• 5mm multinuclear broadband observe (BBO) probe
• Temperature range: 5 °C-80 °C
• Four RF channels
• 3-D capabilities

You can schedule your NMR time by logging into the RAMS-FORCE.

Use this URL: https://rams.research.vcu.edu

For "How to Videos" go here: https://research.vcu.edu/secure/vcuera/force.htm

For the 400 MHz NMR:

• Monday - Friday: 9:00 am-5:00 pm:
  maximum is 8 slots/user (15 minutes/slot)
  reserve within a week
  Cancellation must be made at least 1 hour in advance.
  
  
• Monday -Thursday Overnight, 5:00 pm-9:00 am
  reserve within two weeks
  Cancellation must be made at least 4 hrs in advance.
  
  
• Weekends and Holidays
  Reserve within a month
  Cancellation must be made at least one day in advance. 

Non-standard experiments (VT work, exotic nuclei, 2D/3D) requiring more than one dedicated day must be scheduled with the NMR facility Director two weeks in advance.

For the 600 MHz NMR: 

In order for the high-end instrument to effectively service faculty and students with their research needs and bring great benefits to both the Chemistry Department and the greater VCU community, the training and usage on the 600 MHz NMR will be based on individual requests on with information concerning the research sample and project as a whole. Please the email NMR Facility Director if you need to use 600 MHz NMR for discussions concerning your project and to schedule training.

If you reserve time, it is your responsibility to be there during that time and also to be finished at the proper time unless problems are encountered. If you cannot be present for your reserved time, it is your responsibility to cancel it from the time slot. It will be charged to your account for non- or late-cancellation.

In general, each prospective user must consult with the NMR Director before using any of the NMR spectrometers. Individuals who have not used our spectrometers before will be asked to go through a standard training procedure for 1D NMR (outlined below), please complete the User Authorization & Request for NMR Training Form. After completing and passing training, users are granted permission to perform experiments on their own. Only then will access to NMR spectrometers be granted. Once you have successfully obtained the “routine, 1D spectrum,” you have paved your way leading to other advanced applications.

1. Request and Schedule Training
   The training is offered each week from Monday to Friday. Please complete a Training Form and return it to the NMR Facility Director. You are encouraged not to start training until you plan to start using the spectrometers for research.
2. Study the Basics
   Please read through the "NMR Laboratory and Safety Guidelines" handout ahead of the training. If you have never used an NMR spectrometer before or you are lacking the fundamentals, please consult your textbooks, articles, or speak to your peers that have experience or knowledge with the technique.
3. Session
   Each training session is about 30-45 minutes. Training is done individually, on 400 MHz NMR spectrometer with a user-provided sample and user research group account only. The training content and pace can be adjusted to users with different experiences. During the first training session, you will learn to operate the NMR spectrometer and obtain a 1-D 1H spectrum. The next training session will be scheduled after that. The training will continue until you meet the requirements, the average is about three training sessions for each person. Training/assistance is provided until the user feels comfortable running the spectrometer.
4. Meet the Requirements
   You need to be able to obtain a good 1-D 1H spectrum of the test sample in 15 min. The plot should include the following:
   
   
1. A chemical shift scale in ppm correctly referenced to TMS or deuterium solvent.
2. Integration (use Part Integrals) over various peaks.
3. Peak frequencies.

After you pass the test or meet the requirements, your access to the NMR scheduler and the 400 MHz NMR instrument will be granted. You can reserve NMR time from the schedule page, and use your password to log on to the NMR instrument. Please learn the Nuclear Magnetic Resonance Facility Policies. Individuals with knowledge of 1D NMR who require training on 2D/3D NMR or other applications, please contact the NMR Facility Director.

NMR Laboratory and Safety Guidelines

NMR Policies

NMR 400 Instructions

Bruker 600 NMR Instructions

Training Form

CNS, macromolecular structure determination, NMR structure calculation using NOEs, J-coupling, chemical shift and dipolar coupling data.

Mnova NMR, NMR data processing and analysis. Mnova NMRPredict, from molecular structure to NMR spectra prediction and peak assignment. Prediction of 1D (1H, 13C, 15N, 19F, 31P, 17O, 29Si) and HSQC Verification from molecular structure (mol file, ChemDraw, IsisDraw, ChemSketch) within Mnova.

NMRPipe, an extensive software system for processing, analyzing and exploiting NMR spectroscopic data, also provides such facilities as NMRDraw, NMRWish, TALOS+, DYNAMO, MFR and ACME.

Sparky, Spectra processed with NMRPipe, Varian VNMR and Bruker. The output is text lists of assigned peaks, chemical shifts, volumes, line-widths.

Tinker, molecular modeling software, is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers. TINKER has the ability to use any of several common parameter sets, such as Amber,CHARMM, Allinger MM, OPLS, Merck Molecular Force Field.

VMD, molecular visualization program for displaying, animating and analyzing large biomolecular systems using 3-D graphics and built-in scripting.